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You are on page 1of 14

Lecture 3

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Keywords:PointLattice,unitcell,latticeparameter,crystalplanes&direction,Miller

indices,commoncrystalstructureofmetals,atomicpacking,closepackedplanes,packing

sequence,interstitialsites,

Introduction

Metals are crystalline although they do not exhibit well developed crystal faces like

inorganic compounds. Most metals we use are made of several crystals having different

orientations. These areseparated by irregular boundaries. Properties of metalsare strong

function of its crystal structure and orientation. This depends on the transformation

processesthemetalundergoesrightfromsolidificationandsubsequentshaping&treating

stepsitpassesthroughbeforebeingputtouse.Thereforeinordertounderstand&predict

performanceofmetallicmaterialitisnecessarytohavesomeideaaboutitscrystalstructure

&orientation.Thismodulegivesabroadoverviewofrelevantportionsofcrystalstructure&

orientationthatwouldhelpyouunderstandthebasicconceptsofphysicalmetallurgy.

Pointlattice&unitcell

Atoms in crystals are arranged in a periodic fashion. Their locations are represented with

thehelpofaregulararrayofpointsinspacecalledpointlattice.Thisconsistsofanumberof

pointsarrangedinsuchafashionin3Dthateverypointhasidenticalsurrounding.Figure1

representssuchanarray.Thesmallestbuildingblockofthisarrayconsistingofeightpoints

iscalledunitcell.Thecelliscompletelydefinedbythelengthofitsthreeedgesandtheir

subtended angles. This is illustrated in figure 2. These are: a, b, c (denoting the edges) &

(denotinganglesbetweentheedgescalledcrystalaxes)arecommonlyknownas

latticeparameters.

Figure 1: the top left hand corner shows the smallest building block which if arranged in three

directionsasshownintoprighthandcornerwouldgenerateanaregulararrayofpointsasshownin

bottomlefthandcorner.Thisisknownaspointlattice.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Figure2:Toplefthandcornershowsthesmallestbuildingblockofapointlattice.Thethreearrows

indicatethreeaxesnameda,b,c.Cellshavingpointsonlyatitscorneriscalledprimitivelattice.A

cornerofthecellisequallysharedby8neighboringcells.Sincethereareeightcornersinaunitcell

numberoflatticepointperunitcellNp=1.Thesketchesat thebottomshowspossibleadditional

locationsoflatticepointsinthecaseofsimplecubiclatticewherea=b=cand

=90.

In addition to the points at the corner of the cells it is possible to place additional points

withoutviolatingthedefinitionofpointlattice.Thesearebodycenter,basecentreandface

centre.Thebottomrowoffigure2showstwomoreunitcellswithadditionalpointsmarked

byblacksolidspheres.Considerthebodycenteredcubiccell.Ithasanadditionalpointright

at its centre. In an array this would belong exclusively to this cell. This is why number of

points/unitcellinabodycenteredlatticeNp=(1/8)x8+1=2

Problem:Showthatthenumberofpoints/unitcellinafacecenteredcubiclatticeis4.

Answer:Pointatthecenterofafaceissharedequallybytwoadjacentcells.Therearesix

facesinaunitcell.ThereforeNp=(1/8)x8+(1/2)x6=4

edges (a, b, c) and the angles between axes

(

) as shown in the figure are needed to

describeaunitcellofthelattice.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Dependingontherelationsbetweentheedgesortheanglesunitcellscanhave7different

shapes each representing a specific crystalline shape. This is illustrated in the following

table.

Table1:Unitcellsrepresentingdifferenttypesofcrystals

Cubic

a=b=c

===90

Tetragonal

a=bc

===90

Hexagonal

a=bc

==120,=90

Orthorhombic

abc

===90

Rhombohedral

a=b=c

==90

Monoclinic

abc

==90

Triclinic

abc

Theunitcellslistedintable1representsprimitivecellswheretherearelatticepointsonlyat

thecornersofeachcell.Inadditiontherecanbeafewmorelatticetypewherethereare

additionalpointsatbodycentre,facecenterorbasecenterwithoutviolatingthedefinition

of point lattice. For example cubic unit cell can have two additional unit cells one with a

pointatthecenterandtheotheratfacecenters.Itispossibletorepresentallknowncrystal

structureusingsuchlattices.Thetotalnumberofpointlattice(alsoknownasBravaislattice)

is14.Fortunatelythecrystalstructureofmetalismuchsimplerincomparisontothoseof

theothercrystallinesolids.

Crystalstructureofcommonofmetals

Three most common crystal structures of metals are body centered cubic (bcc), face

centered cubic (fcc) and hexagonal close packed (hcp). In terms of point lattice these are

represented by body centered cubic lattice, face centered cubic lattice and primitive

hexagonal lattice. In the case of the first two each point represents one metal atom,

whereas in the case of hcp structure each point represents a pair of points. The way the

atomsarearrangedinthesethreeareillustratedinfigure4.Itonlyshowsthelocationof

atomsbutdoesnotrevealthewaythesearepacked.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Figure4:Showsthewaymetalatomsarearrangedinbcc,fcc&hcpcrystal.Italsoindicatesnames

ofcommonmetalshavingsuchcrystalstructure.

Theatomsareplacedinthelatticeascloselyspacedaspossible.Assumethesetobehard

spheres.Inbccstructurestheatomstoucheachotheralongitsdiagonal.Whereasinfccthe

atomstoucheachotheralongitsfacediagonal.Thisisshowninfigure5.

Figure 5: Shows the way atoms touch each other in fcc, bcc & hcp structure. In the case of hcp

structureonlyoneatomhasbeenshowninthetoplayerforreasonsexplainedlater.

Problem: Assuming atoms to be hard spheres estimate packing density (PD) of atoms in bcc

structure.

Answer:LettheradiusofatombeR.Therearetwoatomsinaunitcellhavinglatticeparameter=a.

Inabccstructureatomsoccupythe8cornersandthecenterofacube.Thenumberofatoms/unit

cell = 1+ (1/8) x 8 = 2. Atoms touch each other along the cube diagonal. Here as well the lattice

parameter represents the distance between two consecutive atoms along the edge of a cube.

Thereforethediameterofanatom=a3/2.Thepackingdensity=Netvolumeofallatomsinaunit

cell/volumeofunitcell={(2/6)(a3/2)^3/a^3}=2x33/6=0.68.Thefigurebelowwouldhelp

youunderstandthebasisofthiscalculation.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Fig 6

Figure 6: Packing density of fcc structure: There are 8 corners and 6 faces in a cube. The

numberofatoms/unitcellinfcccrystalis8x(1/8)+6x(1/2)=4.Thedistancebetweentwo

consecutive atoms along the edge of the cube is called its lattice parameter. Often it is

denoted as a. Since atoms touch each other along the face diagonal of the cube, the

diameter of an atom (assuming it to be a hard sphere) is therefore equal to (a/2). The

packingdensity=Netvolumeofallatomsinaunitcell/volumeofunitcell={(4/6)(a/2)

^3/a^3}=4x22/6=0.74.Hexagonalclosepackedstructureisalsoascloselypackedas

fcc.

Thisclearlyshowsthatthepackingdensityofbccmetalislessthanthatofhcp&fcc.Italso

gets reflected on its coordination number. The atom at the center of bcc structure has 8

nearestatomslocatedatthecornerofthecube.Bysimpleconstructioninvolvingjoiningof

atomsitispossibletoshowthatallatomsinthiscrystalhaveidenticalsurroundinghaving8

nearestneighbors.Itisalsoevidentfromfigure4.

Arrangementofatomsinaclosepackedplane:Ifyoutrytoplaceidenticalsolidspheresina

planeascloselypackedaspossibleyouwouldnoticethateachsphereissurroundedbysix

neighbors.LetthislayerbedenotedasA.Trytoplaceasecondlayerofsimilarlyarranged

atomsontopofthelayerA.Ifyouwantthemtobeascloselyspacedaspossibleallatoms

mustoccupythevalleys.Youwouldnoticethatanatominthenextlayerwouldblockoneof

thevalleyscompletelyandapartthethreenearestvalleys.LetuscallthislayerasBand

the sites which are partially blocked by the atoms as B. This would now provide two

distincttypesofvalleysforthenextlayerofatoms;theyareCandA.Ifthethirdlayerof

atoms happens to occupy site A you would get a hexagonal close packed structure.

Whereas if it occupies site C you would get a face centered cubic structure. Since each

layerispackedascloselyaspossibleboththearrangementsshouldhaveidenticalpacking

density (volume fraction occupied by hard spherical atoms). Look at the arrangement of

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

atomsinonehexagonalunitofanhcpcrystal.Thedistancebetweentwonearestatomsin

theclosepackedplane(saylayerA)isaandthedistancebetweentwoidenticalAlayers

ofatomsisc.Foranidealhexagonalclosepackedstructurec/aratiois1.633.Thenumber

ofnearestneighborsisacrystalisknownasitscoordinationnumber.Inanhcpstructure

eachatomintheclosepackedplaneissurroundedby6atoms.Overandabovethisithas3

atomsaboveitand3atomsbelowit.Thereforeitscoordinationnumberis12.Thepacking

sequenceofclosepackedplanesinanhcpcrystalisABABAB.

Figure7:Showshowatomscouldbearrangedinaplane.Lookatthetoplayer.Thecentralatomis

surrounded by six identical atoms. Each layer of atom is represented by different colors. Look

through the gaps between the atoms. Beneath the yellow layer only pink layer is visible through

threeofthesixgaps(valleys)andthroughtheremainingthreeyouwouldseepartlypinkandpartly

whitecolor.Thisisbecausethepinklayerblocksthreevalleyscompletelyandthreepartially.

InfacecenteredcubiccrystalclosepackedlayersarearrangedinsequenceABCABC.If

you look at the atomic arrangement at an angle other than perpendicular to the close

packedplaneyouwouldsoonrealizethattheatomsoccupythecornerandthefacecenters

ofacube.Atomstoucheachotheralongthefacediagonal.Theclosepackedplanesarethe

diagonalplanesofthecube.Thisisillustratedwithhelpoffigure7.

Idealhexagonalclosepackedstructure:Inhcpstructureatomsarearrangedinasequence

ABABAB. The packing is as dense as in fcc. Along the close packed plane the distance

between atom is a. Therefore c which represents the distance between two identical

layersaisnolongerindependent.Inotherwordshcpstructurehasafixedc/aratio.Figure

8illustrateshowthiscanbeestimated.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Figure8:Theclosepackedlayersarerepresentedbywhite&pinkballsarrangedoneovertheother.

ThebottomlayerisAthesecondlayerisBandthethirdlayerisagainA.Toestimatec/aratio

lookattheconstructionjoiningcentersofthreeadjacentatomsp,q,r(inlayerA)withsinlayerB.

Thedistancebetweenpandr=a;whereasthedistancesandtheplanecontainingprqissu=c/2.

Notethatpqrisanequilateraltriangleandtisthemidpointofsideqr.Usingtherelationsbetween

thesidesc/acanbeshowntobeequalto1.633.Stepstodothisaregivenabove.

Ifatomsinmetalsarepackedasdescribedaboveitshouldbepossibletoderivearelation

betweenitsdensityandlatticeparameters.Thisisbasedoncertainassumptions.Theseare

as follows: i) atoms are considered to be hard sphere ii) all lattice sites are occupied by

atoms.IflatticeparameterofacubiccrystalisaandAistheatomicweightandNoisthe

Avogadro number, and n in the number of atom / unit cell, the density ( ) is given by

.Thefollowingfiguregivesillustrativecalculationforafewfccmetals.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Al

2.70

2.70

27

Ni

8.98

8.90

59

Cu

9.03

8.96

64

Pt

21.50

21.45

195

Pb

11.33

11.68

207

Figure9:Showsestimationofdensityofafewcommonmetalshavingfccstructurefromtheirlattice

parameter.Inspiteoftheassumptionsestimatesareveryclosetotheirreporteddensity.

Millerindices:systemofrepresentingcrystaldirections&plane

Sincemetalsarecrystallineanditspropertiesaredependentnotonlyonitscrystalstructure

but also the way these are arranged in solid. Therefore it is necessary to know how to

specifyorrepresentcrystaldirections,planesandtheirorientation.Millerindicesareused

to denote these. This uses crystal axes as the frame of reference. First step to find the

indices of a direction is to draw a parallel line passing through the origin. It uses three

numberseachrepresentingthenumberofstepsoneneedtomovealongthethreeaxesto

reachtheendpointfromtheorigin.Thenumbersareenclosedwithinapairofboxbrackets.

Figure 10 illustrates how crystal directions are represented by a set of such lines. An

arbitrarydirectionisoftendenotedas[uvw].

Figure10:Thelines;a,b,carethethreecrystal

axes. The distance between the grid lines on

the plane containing axes a & b are unit

distancesalongtheseaxes.Acrystaldirectionis

denoted within box bracket as shown. For

example [110] denotes a line passing from

origin. The notation gives the displacement

along the three crystal axes. Note that the

third digitwhichdenotesdisplacementalong c

axis is zero. The direction lies on the plane

containing the axes a & b. The first digit is the

displacement along the axis a and the second

digitisthedisplacementalongtheaxisb.Thisis

denotes two steps along a and one step along

b.

Problem:WhataretheMillerindicesofthedirectionsrepresentedbythelineA&Bshown

inthefigure10?

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Answer:NotethattorepresentdirectionAyouneedtomovetwostepsagainstaxisaand

onestepalongaxisb.Movementinnegativedirectionisrepresentbyabardrawnonthe

topoftherespectivedigit.ThusAisdenotedby 210 &Bis 110

B

O

A D

the directions A, B, C, & D. The dotted lines

representlinesjoininglatticepoints.

lines passing through origin. In case of D you

needtoimaginealineparalleltoDbutpassing

through O. A: 120 ; B: 211 ; C: 211 ;

D: 110

Notethattheindicesasdescribedaboveonlygiveanideaabouthowadirectionisaligned

withrespecttothethreecrystalaxes.Weshallbedealingmostlywithcubiclatticewhere

the axes are orthogonal. In such a case these indices denote a vector in Cartesian

. Its magnitude is

coordinate. Consider a general crystal vector denoted as:

given by | |

. There are similar expressions for every crystal other than

the cubic crystals. Interested reader can refer to books on crystallography for such

expressions.

indicesofcrystalplanes.Threecrystalaxesare

denotedbya,b&c.Theplaneenclosedbyaset

ofredlinesintersectstherespectiveaxesatma,

nb&pc.Itsuggeststhatm,n&parefractions.

Howeveritneednotalwaysbeso.Thestepsto

converttheseintoMillerindicesareasfollows:

converttheinterceptsasreciprocals:

b

a

10

nexttryreducethesetointegersbymultiplying

with a suitable number say M so that

: The plane is represented as

ThefollowingtablegivesafewexamplesofhowMillerindicesaredeterminedforasetof

commonplanesincrystals.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Table2:AfewexamplesofhowtofindMillerindicesofplanes

00;indices(100)

111;indices(111)

110;indices(110)

Problem:FindouttheMillerindicesoftheplaneswhosesidesarerepresentedbyred&

greenlineasshowninfigure10.Italsoillustratesthatallparallelplaneshaveidentical

indices.

Figure13:Indicesoftheplanewithredborder:

notethattheinterceptsontheaxesa,b,care1,

1&1.Thereforeitsindicesare 111 .

Indicesoftheplanewithgreenborder:notethat

the plane as marked is too small to find its

intercepts. This either needs to be extended or

another plane which is parallel can be

constructed. Triangle with green dotted line as

shown is one of the parallel planes intercept

withtheaxesisreadilyvisible.Itsindicesis(111)

Threemostcommoncrystalstructuresfoundinmetallicmaterialsarefcc,bccandhcp.Let

us try to find the indices of their close packed planes and directions. It would also be

interestingtofindoutthenumberofsuchplanesanddirections.

Figure14:Thisshowsthelocationofatomsin

afccstructure.(111)istheindicesofoneclose

packed plane. Two of these having identical

indicesareshownastriangles.Thereareother

similarplanesaswell.Theseare 111 , 111 ,

& 111 . Note that the plane with indices

111 isparalleltotheplane 111 .Thereare

four close packed planes. One of the close

packed directions is shown as a line with an

arrowhead.Itsindicesare[110].Youcouldtry

toarrangetheindicesasshownfortheplanes

& show that there are six possible close

packeddirections.

11

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Figure15:Thisshowsthelocationsofatomsin

a bcc structure. (110) is the indices of one the

close packed planes. There are several other

similar

planes.

These

are

(011),

(101), 110 , 101 , & 011 . Note that plane

with indices 110 is parallel to the

plane 110 . Thus there are six close packed

planes. One of the close packed directions is

shownasalinewithanarrowhead.Itsindices

are [111]. You could try to arrange these as

shown for the planes & show that there are

fourpossibleindices.

Theexamplesinfigures1415showthatinacrystalthereareseveralplanesanddirections

whereatomsarearrangedinanidenticalfashion.Crystalshavingmaximumsymmetrythe

number of such planes and directions is significantly large. For example in a cubic crystal

there are 4 identical planes of type (111). A set of such planes is represented as {111}. It

includesallpossiblecombinationshavingbothpositiveandnegativeindices.Similarlyaset

ofdirectionshavingidenticalatomicarrangementsisrepresentedas<111>.

Figure16:Illustratescommonplanes&directions

inahexagonalcrystal.IfthenormalMillerindices

are used similar planes do not have similar

indices. To overcome this problem an additional

axis is used. Thus instead of using (hkl) it is

preferable to use (hkil) for planes. Likewise

direction [uvw] is replaced by [uvtw]. The fourth

indexisonlyadummy.Itcanbecalculatedusing

the expression as shown in the adjacent figure.

Notethatinahcpstructurebasalplane(0001)is

theclosepackedplaneandthereare threeclose

packed directions lying on it. Close packed

direction:[100]or[110]usingconventionalMiller

indices whereas using four indices these are

1120

2110

12

Thereasonforusingfourindicesisevidentfromtheillustrationgiveninfigure16.Interms

of conventional Miller indices (100) and 110 denote prism planes. However from the

indices it does not appear that these are similar planes. If you use four indices these

become 1010 & 1100 . They display their identical character. Likewise the pyramidal

planesintermsofconventionalMillerindicesare(101)& 111 . Althoughidenticalitdoes

notappeartobeso;whereasintermsoffourindicesthesebecome 1011 & 1011 ;both

looktobesimilar.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

Summary

Inthischapterwelearntaboutcommoncrystalstructuresofmetallicmaterials;fcc,bcc&

hcp. How are the atoms arranged in the lattice? What are the relations between lattice

parameter and atomic radius? Estimation of packing density & coordination number

revealed that both fcc & hcp are equally packed whereas bcc has relatively lower packing

density.TheconceptofMillerindicesfortherepresentationofcrystalplanes&directions

has been introduced. Indices of close packed directions in the three common crystal

structuresfoundinmetalswerealsodetermined.TheneedforusingfourdigitMillerindices

forahexagonalcrystalhasbeenexplained.

Exercise:

1. Sketch an unit cell and show the following planes (a) (112) (b) (101) (c) 111 (d)

(123)

2. Find out the indices of the direction joining following points in a cubic lattice: (a)

1,1,1with1,1,2(b)1,1,1with3,2,1(c)1,1,2with3,2,1

3. Show the atomic arrangements in (111) plane of face centre cubic structure and

showthefollowingdirections 110 , 101 , 011 , 211 , 121 , 112

4. Estimate the density of platinum and lead from their lattice parameters at room

temperature. Both are FCC. Compare the theoretical density with experimental

values.Whichiscloser?Why?

Answer:

1.

c

c

(101)

111

(112)

13

2.

(123)

b

a

[001]

112

111

second point is u2, v2, w2 the indices of the line

joining the two points can easily be shown with

the help of the diagram on the left is [u2-u1, v2v1, w2-w1]. Line joining point 111 with 112 is

shown try others.

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

3.

110

2

11

packed direction lying on (111) are [-110], [-101]

101

& {0-11]. These are shown by firm line. Three

21

1

[112] directions are [11-2], [-211] & [1-21]. These

121 011

where n=

number of atom /unit cell, A = atomic weight & N=Avogrado number. For platinum

A=192.09, n=4 fcc, N=6.02x1023 & a=3.9239 Angstrom. On substitution = 21.45 gm/cc.

Experimental density of Pt = 21.47. For lead A=207.2, n=4 fcc, a=4.9502Angstrom. On

substitution in the expression for density = 11.35 Experimental density =11.34. The

estimationofxraydensityinbasedonassumptionsthatallsitesareoccupiedandatomsare

hard. If there are vacancies in the lattice real density should be less than xray density. If

atomsaresoftthedensityshouldbehigher.

14

NPTELPhaseII:IITKharagpur:Prof.R.N.Ghosh,DeptofMetallurgicalandMaterialsEngineering||

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